tert-butyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxypiperidine-1-carboxylate

C39H42Cl2F2N4O7 — CID 90696052

IUPACtert-butyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxypiperidine-1-carboxylate
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@]2(O)c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c1
InChIInChI=1S/C39H42Cl2F2N4O7/c1-38(2,3)53-37(49)46-15-14-39(50,28(21-46)36(48)47(26-7-8-26)20-24-17-23(13-16-51-4)5-9-29(24)40)25-6-12-33(44-19-25)52-22-27-18-32(45-54-27)34-30(42)10-11-31(43)35(34)41/h5-6,9-12,17-19,26,28,50H,7-8,13-16,20-22H2,1-4H3/t28-,39+/m0/s1
InChIKeyVQFPMWHEHZFGFD-MRFARIQKSA-N
MW787.69 g/mol
LogP7.73
Rot. Bonds12

About tert-butyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 90696052) has the molecular formula C39H42Cl2F2N4O7 and a molecular weight of 787.69 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID90696052
Molecular FormulaC39H42Cl2F2N4O7
Molecular Weight787.69 g/mol
Exact Mass786.24
IUPAC Nametert-butyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxypiperidine-1-carboxylate
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@]2(O)c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c1
InChIInChI=1S/C39H42Cl2F2N4O7/c1-38(2,3)53-37(49)46-15-14-39(50,28(21-46)36(48)47(26-7-8-26)20-24-17-23(13-16-51-4)5-9-29(24)40)25-6-12-33(44-19-25)52-22-27-18-32(45-54-27)34-30(42)10-11-31(43)35(34)41/h5-6,9-12,17-19,26,28,50H,7-8,13-16,20-22H2,1-4H3/t28-,39+/m0/s1
InChIKeyVQFPMWHEHZFGFD-MRFARIQKSA-N
XLogP7.73
TPSA127.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.69
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxypiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxypiperidine-1-carboxylate (CID 90696052) is tert-butyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxypiperidine-1-carboxylate is COCCc1ccc(Cl)c(CN(C(=O)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@]2(O)c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c1.
What is the InChIKey of tert-butyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is VQFPMWHEHZFGFD-MRFARIQKSA-N. The full InChI is InChI=1S/C39H42Cl2F2N4O7/c1-38(2,3)53-37(49)46-15-14-39(50,28(21-46)36(48)47(26-7-8-26)20-24-17-23(13-16-51-4)5-9-29(24)40)25-6-12-33(44-19-25)52-22-27-18-32(45-54-27)34-30(42)10-11-31(43)35(34)41/h5-6,9-12,17-19,26,28,50H,7-8,13-16,20-22H2,1-4H3/t28-,39+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 787.69 g/mol, XLogP of 7.73, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 90696052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).